2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide

C36H52N4O6S — CID 166846135

IUPAC2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide
SMILESCS#CC1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(C)C(=O)NCCN4CCN(C)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C36H52N4O6S/c1-24-9-14-27(34-33(44)32(43)31(42)29(46-34)23-47-5)22-28(24)21-26-12-10-25(11-13-26)7-6-8-30(41)38-36(2,3)35(45)37-15-16-40-19-17-39(4)18-20-40/h9-14,22,29,31-34,42-44H,6-8,15-21H2,1-5H3,(H,37,45)(H,38,41)/t29?,31-,32+,33-,34+/m1/s1
InChIKeyWUQVDFLDDLGMPY-ISWBCYDNSA-N
MW668.90 g/mol
LogP2.01
Rot. Bonds12

About 2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide

2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide (PubChem CID 166846135) has the molecular formula C36H52N4O6S and a molecular weight of 668.90 g/mol. Its IUPAC name is 2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide.

Molecular Properties

Compound Name2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide
PubChem CID166846135
Molecular FormulaC36H52N4O6S
Molecular Weight668.90 g/mol
Exact Mass668.36
IUPAC Name2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide
SMILESCS#CC1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(C)C(=O)NCCN4CCN(C)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C36H52N4O6S/c1-24-9-14-27(34-33(44)32(43)31(42)29(46-34)23-47-5)22-28(24)21-26-12-10-25(11-13-26)7-6-8-30(41)38-36(2,3)35(45)37-15-16-40-19-17-39(4)18-20-40/h9-14,22,29,31-34,42-44H,6-8,15-21H2,1-5H3,(H,37,45)(H,38,41)/t29?,31-,32+,33-,34+/m1/s1
InChIKeyWUQVDFLDDLGMPY-ISWBCYDNSA-N
XLogP2.01
TPSA134.60 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.90
LogP ≤ 52.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide with MolForge

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Related Compounds

2-methyl-N-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide
CID 166846080
2-[4-[4-[[5-[(2S,6R)-3,5-dihydroxy-6-methylsulfanyloxan-2-yl]-2-methylphenyl]methyl]phenyl]butanoylamino]-2-methyl-N-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]propanamide
CID 166846012
N-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfonyloxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide
CID 90178410
N-[2-[methyl(prop-2-ynyl)amino]ethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenoxy]butanamide
CID 166850424
N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide
CID 133081859
N-[2-[cyclopropylmethyl(methyl)amino]ethyl]-3-[[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenyl]methoxy]propanamide
CID 166850122
2,2-dimethyl-3-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanoylamino]-N-piperidin-4-ylpropanamide
CID 133081866
N-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide
CID 133081857
2-[4-[4-[[5-[(1S,2S,3S,4R,5S)-1-(2-hydroxypropan-2-yl)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]butanoylamino]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 139389913
N-[2-(dimethylamino)ethyl]-2-[4-[4-[[5-[(5S)-6-(2-hydroxypropan-2-yl)-4,5-bis(phenylmethoxy)oxan-2-yl]-2-methylphenyl]methyl]phenyl]butanoylamino]-2-methylpropanamide
CID 139366517
N-[2-[2-[cyclopropyl(methyl)amino]ethylamino]-2-oxoethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide
CID 170392454
N-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-5-[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]phenyl]methyl]phenyl]butanoylamino]propanamide
CID 139366337

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide?
The IUPAC name of 2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide (CID 166846135) is 2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide.
What is the SMILES notation for 2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide?
The canonical SMILES for 2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide is CS#CC1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(C)C(=O)NCCN4CCN(C)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide?
The InChIKey is WUQVDFLDDLGMPY-ISWBCYDNSA-N. The full InChI is InChI=1S/C36H52N4O6S/c1-24-9-14-27(34-33(44)32(43)31(42)29(46-34)23-47-5)22-28(24)21-26-12-10-25(11-13-26)7-6-8-30(41)38-36(2,3)35(45)37-15-16-40-19-17-39(4)18-20-40/h9-14,22,29,31-34,42-44H,6-8,15-21H2,1-5H3,(H,37,45)(H,38,41)/t29?,31-,32+,33-,34+/m1/s1.
What are the key properties of 2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide?
2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide has a molecular weight of 668.90 g/mol, XLogP of 2.01, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide is sourced from PubChem (CID 166846135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).